Open AccessMethane Dissociation Over the Rh-Decorated Ni(100) Surface: A Density Functional Theory Investigation
Author(s) -
Ibrahim Suleiman
Publication year - 2021
Publication title -
jordanian journal of engineering and chemical industries
Language(s) - English
Resource type - Journals
eISSN - 2617-720X
pISSN - 2616-9584
DOI - 10.48103/jjeci452021
Subject(s) - dissociation (chemistry) , density functional theory , adsorption , methane , hydrogen , chemistry , decomposition , materials science , chemical engineering , chemical physics , computational chemistry , organic chemistry , engineering
The mechanism of methane dissociation on an Rh-decorated Ni(100) surface has been investigated Using density functional theory. The study includes the determination of the most stable adsorbate/adsorbent configurations of the species associated with subsequent reactions and generating the energy surface for 4 dissociation process. The Rhdecorated Ni(100) surface was found to be more favorable for the process than the NiRh(111) configuration, mainly due to lower the activation energy of decomposition reaction by 48.5%, leading to a higher conversion of 4 to carbon and hydrogen